arimet at eie.gr
Wed Apr 21 15:20:27 BST 2004
From: Gutowski, Maciej S [SMTP:maciej.gutowski at pnl.gov]
Sent: Tuesday, April 20, 2004 21:49
To: arimet at eie.gr; molpro-user at molpro.net
Subject: RE: [molpro-user] P-space
If the geometry is linear the symmetry should be C2v or higher. I would
suggest to run it with the highest possible symmetry.
From: A. Metropoulos [mailto:arimet at eie.gr]
Sent: Tuesday, April 20, 2004 8:50 AM
To: 'molpro-user at molpro.net'
Subject: [molpro-user] P-space
I would appreciate it if a molpro expert could help me with the
I run a MCSCF calculation on a triatomic molecule using the 2002.6
version and get the error message:
NOT ENOUGH SYMMETRY ADAPTED P-SPACE CONFIGURATIONS
FOUND. LAST THRESHOLD TRIED: 1.60
I run exactly the same calculation using the 2000.1 version without any
In both cases, the CSF's are 94866, the determinants 196506 and the
intermediate states 392040. The symmetry is Cs, the geometry is linear.
This error has appeared in other cases as well. Is there some
parameter that must be specified in the 2002.6 version?
Dear Dr. Maciek,
Thanks for your suggestion. Unfortunately, the result is exactly
the same in a non-linear geometry of strictly Cs symmetry.
Any other suggestions would be appreciated.
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